2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C9H12N4O4S — CID 66381665

IUPAC2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)CC(N)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N4O4S/c10-4(1-6(11)14)8(15)12-2-7-13-5(3-18-7)9(16)17/h3-4H,1-2,10H2,(H2,11,14)(H,12,15)(H,16,17)
InChIKeyKDEWAPZRUNIVGV-UHFFFAOYSA-N
MW272.29 g/mol
LogP-1.34
Rot. Bonds6

About 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381665) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381665
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Name2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)CC(N)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N4O4S/c10-4(1-6(11)14)8(15)12-2-7-13-5(3-18-7)9(16)17/h3-4H,1-2,10H2,(H2,11,14)(H,12,15)(H,16,17)
InChIKeyKDEWAPZRUNIVGV-UHFFFAOYSA-N
XLogP-1.34
TPSA148.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[(2-amino-4-methoxybutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380899
2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380850
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
2-amino-N-(1,3-thiazol-2-ylmethyl)butanediamide
CID 61284261
2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106312493
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244768
2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66381665) is 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is NC(=O)CC(N)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KDEWAPZRUNIVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c10-4(1-6(11)14)8(15)12-2-7-13-5(3-18-7)9(16)17/h3-4H,1-2,10H2,(H2,11,14)(H,12,15)(H,16,17).
What are the key properties of 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 272.29 g/mol, XLogP of -1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).